[QE-users] Regarding Charge density difference

[Giovanni Cantele]

All the atoms should be kept frozen and you need to run also for the "top"
part alone.

Giovanni
-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mer 31 mag 2023 alle ore 06:37 Satyasiban Dash ph19d005 <
ph19d005 at smail.iitm.ac.in> ha scritto:

> Thank You for the response. I have already optimised the structure and
> removed top layer, and running for only the bottom part . So all the
> remaining atoms needs to be frozen or only ones near the interface will do
> the job ?
>
> Its a 3d structure having vacuum along z-axix.
>
> Thank You.
>
> Satya
> IIT Madras
>
> On Wed, May 31, 2023 at 12:26 PM Giovanni Cantele <
> giovanni.cantele at spin.cnr.it> wrote:
>
>> If you want to visualize the charge density variations induced by the
>> formation of the interface, once you have the optimized structure of the
>> heterostructure and
>> its charge density rho_tot, you have to make, at frozen atomic positions
>> two more scf calculations, obtained from the former by removing one layer
>> at a time, thus obtaining
>> let's say rho_1 and rho_2. What you're looking for is then easily
>> computed from rho_tot - rho_1 - rho_2.
>>
>> In this way, you just visualize charge density reconstruction induced by
>> the interface, getting rid of contributions related to geometry changes
>> induced by the presence of
>> the interface itself. This is because if you change the structure, the
>> result would be harder visualized.
>>
>> Giovanni
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: https://sites.google.com/view/giovanni-cantele/home
>>
>>
>> Il giorno mar 30 mag 2023 alle ore 22:19 Satyasiban Dash ph19d005 <
>> ph19d005 at smail.iitm.ac.in> ha scritto:
>>
>>> Dear users,
>>>
>>> I am planning to calculate charge density difference at interface of a
>>> heterostructure. So I underwent relaxation of cell ,then scf of hetero
>>> structure, so here are my small doubts
>>>
>>> 1. Do I need to delete one layer and calculate scf with same lattice
>>> cell and atomic position and do the same for other layer later ?
>>>
>>> 2. Instead of above approach do I need to make a complete different
>>> structure of upper or lower layer and take scf then rho ?
>>>
>>>
>>> Thank You.
>>>
>>>
>>> Satya
>>> PhD Scholar
>>> IIT Madras
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>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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